Getting Started

(this is an early draft of this document; please send me comments!)

Installation

1. Install Julia, the latest versions of ACE.jl likely requires v1.5 or higher, at the moment we don't perform rigorous tests on this.
2. Install the MolSim registry; from the Julia REPL, switch to package manager ] and then run

registry add https://github.com/JuliaMolSim/MolSim.git

1. Install some important registered packages; from Julia REPL / package manager:

add PyCall IJulia    # add more important packages from General registry
add ACE              # maybe add other packages from MolSim registry

Add other packages you think you might need, e.g.

add PyCall IJulia
add JuLIP ASE ACEatoms    # for modelling with atoms and molecules

1. For fitting interatomic potenitials, you need to install also IPFitting.jl,

add IPFitting

(Keep fingers crossed and hope it will be compatible with the current version of ACE.jl...) Other kinds of models are currently not supported by IPFitting.jl but regression must be performed "manually". Providing a generic regression code for ACE models is high on our priority list.

Workflow

For now, please see ACEsuite website for some initial examples.